1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile

C17H14N4 — CID 82198728

IUPAC1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile
SMILESCc1cc(C)cc(-n2nnc(C#N)c2-c2ccccc2)c1
InChIInChI=1S/C17H14N4/c1-12-8-13(2)10-15(9-12)21-17(16(11-18)19-20-21)14-6-4-3-5-7-14/h3-10H,1-2H3
InChIKeyQVNOVTMNWJIEJI-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.42
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile

1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile (PubChem CID 82198728) has the molecular formula C17H14N4 and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile
PubChem CID82198728
Molecular FormulaC17H14N4
Molecular Weight274.33 g/mol
Exact Mass274.12
IUPAC Name1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile
SMILESCc1cc(C)cc(-n2nnc(C#N)c2-c2ccccc2)c1
InChIInChI=1S/C17H14N4/c1-12-8-13(2)10-15(9-12)21-17(16(11-18)19-20-21)14-6-4-3-5-7-14/h3-10H,1-2H3
InChIKeyQVNOVTMNWJIEJI-UHFFFAOYSA-N
XLogP3.42
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82195223
1-(4-methylphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82199168
1-(4-methoxyphenyl)-5-(3-methylphenyl)triazole-4-carbonitrile
CID 82196218
5-tert-butyl-1-(3,5-dimethylphenyl)triazole-4-carbonitrile
CID 82198704
5-(2-chlorophenyl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82198010
1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82196931
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
5-(furan-2-yl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82197960
5-(2-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbonitrile
CID 82199162
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
CID 82198035
1-(4-ethylphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82198431

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile (CID 82198728) is 1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile is Cc1cc(C)cc(-n2nnc(C#N)c2-c2ccccc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile?
The InChIKey is QVNOVTMNWJIEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4/c1-12-8-13(2)10-15(9-12)21-17(16(11-18)19-20-21)14-6-4-3-5-7-14/h3-10H,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile?
1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile has a molecular weight of 274.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 82198728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).